ethyl 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylate

C26H31F2N3O6 — CID 163736457

IUPACethyl 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(CNC(=O)[C@H]2CC(c3ccc(OC(F)F)c(OC(C)C)c3)CN2C(C)=O)n1
InChIInChI=1S/C26H31F2N3O6/c1-5-35-25(34)20-8-6-7-19(30-20)13-29-24(33)21-11-18(14-31(21)16(4)32)17-9-10-22(37-26(27)28)23(12-17)36-15(2)3/h6-10,12,15,18,21,26H,5,11,13-14H2,1-4H3,(H,29,33)/t18?,21-/m1/s1
InChIKeyLEALWYBGIHWCOU-BDPMCISCSA-N
MW519.55 g/mol
LogP3.67
Rot. Bonds10

About ethyl 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylate

ethyl 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylate (PubChem CID 163736457) has the molecular formula C26H31F2N3O6 and a molecular weight of 519.55 g/mol. Its IUPAC name is ethyl 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylate
PubChem CID163736457
Molecular FormulaC26H31F2N3O6
Molecular Weight519.55 g/mol
Exact Mass519.22
IUPAC Nameethyl 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(CNC(=O)[C@H]2CC(c3ccc(OC(F)F)c(OC(C)C)c3)CN2C(C)=O)n1
InChIInChI=1S/C26H31F2N3O6/c1-5-35-25(34)20-8-6-7-19(30-20)13-29-24(33)21-11-18(14-31(21)16(4)32)17-9-10-22(37-26(27)28)23(12-17)36-15(2)3/h6-10,12,15,18,21,26H,5,11,13-14H2,1-4H3,(H,29,33)/t18?,21-/m1/s1
InChIKeyLEALWYBGIHWCOU-BDPMCISCSA-N
XLogP3.67
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylate (CID 163736457) is ethyl 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(CNC(=O)[C@H]2CC(c3ccc(OC(F)F)c(OC(C)C)c3)CN2C(C)=O)n1.
What is the InChIKey of ethyl 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylate?
The InChIKey is LEALWYBGIHWCOU-BDPMCISCSA-N. The full InChI is InChI=1S/C26H31F2N3O6/c1-5-35-25(34)20-8-6-7-19(30-20)13-29-24(33)21-11-18(14-31(21)16(4)32)17-9-10-22(37-26(27)28)23(12-17)36-15(2)3/h6-10,12,15,18,21,26H,5,11,13-14H2,1-4H3,(H,29,33)/t18?,21-/m1/s1.
What are the key properties of ethyl 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylate?
ethyl 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 519.55 g/mol, XLogP of 3.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[[(2R)-1-acetyl-4-[4-(difluoromethoxy)-3-propan-2-yloxyphenyl]pyrrolidine-2-carbonyl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 163736457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).